Structural properties of coal metallic glasses investigated by molecular dynamics simulations

Abstract

Based on using molecular dynamics simulations, the structural transitions of Co 25 Al 75 and Co 75 Al 25 were studied during two different quenching processes. The pair-correlation function, the Honeycutt–Andersen (HA) pair analysis technique, Voronoi indices and structural snapshot are adopted in both rapid quenching processes. The results provide direct evidence of the liquid–crystal transition and the liquid Co 75 Al 25 crystallizes into bcc phase at 300 K during the rapid quenching process r1 = 1 K/ps. While during the rapid quenching r2 = 10 K/ps the liquid is frozen into the glass state at 300 K. Meanwhile, the liquid Co 25 Al 75 is frozen into the glass state at 300 K during the two rapid quenching processes. Our results show that the phase formation is strongly dependent on the cooling rates and the compositions.